ethyl 5-cyano-3-fluoro-2-iodobenzoate

C10H7FINO2 — CID 131531973

IUPACethyl 5-cyano-3-fluoro-2-iodobenzoate
SMILESCCOC(=O)c1cc(C#N)cc(F)c1I
InChIInChI=1S/C10H7FINO2/c1-2-15-10(14)7-3-6(5-13)4-8(11)9(7)12/h3-4H,2H2,1H3
InChIKeyUSWVKDOYVVXMKY-UHFFFAOYSA-N
MW319.07 g/mol
LogP2.48
Rot. Bonds2

About ethyl 5-cyano-3-fluoro-2-iodobenzoate

ethyl 5-cyano-3-fluoro-2-iodobenzoate (PubChem CID 131531973) has the molecular formula C10H7FINO2 and a molecular weight of 319.07 g/mol. Its IUPAC name is ethyl 5-cyano-3-fluoro-2-iodobenzoate.

Molecular Properties

Compound Nameethyl 5-cyano-3-fluoro-2-iodobenzoate
PubChem CID131531973
Molecular FormulaC10H7FINO2
Molecular Weight319.07 g/mol
Exact Mass318.95
IUPAC Nameethyl 5-cyano-3-fluoro-2-iodobenzoate
SMILESCCOC(=O)c1cc(C#N)cc(F)c1I
InChIInChI=1S/C10H7FINO2/c1-2-15-10(14)7-3-6(5-13)4-8(11)9(7)12/h3-4H,2H2,1H3
InChIKeyUSWVKDOYVVXMKY-UHFFFAOYSA-N
XLogP2.48
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.07
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-cyano-3-hydroxy-2-iodobenzoate
CID 131475255
ethyl 2-(aminomethyl)-5-cyano-3-ethylbenzoate
CID 134650245
ethyl 3-cyano-2-fluoro-4-iodobenzoate
CID 131532626
ethyl 5-cyano-2-methylpyridine-3-carboxylate
CID 14898892
ethyl 2-cyano-4-fluoro-5-methylbenzoate
CID 172648981
ethyl 2-bromo-5-cyano-3-(hydroxymethyl)benzoate
CID 134650580
ethyl 5-cyano-2-ethyl-3-methoxybenzoate
CID 134614308
ethyl 3-cyano-2-iodo-5-(trifluoromethoxy)benzoate
CID 134643383
ethyl 4-cyano-2,6-dimethylbenzoate
CID 134614514
methyl 5-cyano-3-fluoro-2-methylbenzoate
CID 117283365
ethyl 5-cyano-2-methoxybenzoate
CID 117275313
ethyl 3-bromo-5-cyano-2-(trifluoromethoxy)benzoate
CID 134650513

Frequently Asked Questions

What is the IUPAC name of ethyl 5-cyano-3-fluoro-2-iodobenzoate?
The IUPAC name of ethyl 5-cyano-3-fluoro-2-iodobenzoate (CID 131531973) is ethyl 5-cyano-3-fluoro-2-iodobenzoate.
What is the SMILES notation for ethyl 5-cyano-3-fluoro-2-iodobenzoate?
The canonical SMILES for ethyl 5-cyano-3-fluoro-2-iodobenzoate is CCOC(=O)c1cc(C#N)cc(F)c1I.
What is the InChIKey of ethyl 5-cyano-3-fluoro-2-iodobenzoate?
The InChIKey is USWVKDOYVVXMKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7FINO2/c1-2-15-10(14)7-3-6(5-13)4-8(11)9(7)12/h3-4H,2H2,1H3.
What are the key properties of ethyl 5-cyano-3-fluoro-2-iodobenzoate?
ethyl 5-cyano-3-fluoro-2-iodobenzoate has a molecular weight of 319.07 g/mol, XLogP of 2.48, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-cyano-3-fluoro-2-iodobenzoate is sourced from PubChem (CID 131531973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).